REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yuo_1_A DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLV NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP LSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.137 176.300 -0.272 0.000 1.140 82 M CA 0.000 55.024 55.300 -0.460 0.000 0.988 82 M CB 0.000 32.019 32.600 -0.969 0.000 1.302 83 E N 0.526 120.625 120.200 -0.168 0.000 2.254 83 E HA 0.846 5.197 4.350 0.001 0.000 0.258 83 E C -0.533 176.000 176.600 -0.112 0.000 1.033 83 E CA -0.123 56.070 56.400 -0.345 0.000 0.893 83 E CB 0.532 29.755 29.700 -0.796 0.000 1.204 83 E HN 0.468 nan 8.360 nan 0.000 0.425 84 F N -0.752 119.272 119.950 0.124 0.000 3.090 84 F HA -0.222 4.306 4.527 0.001 0.000 0.282 84 F C -0.322 175.560 175.800 0.136 0.000 0.923 84 F CA 0.340 58.421 58.000 0.134 0.000 0.977 84 F CB -1.905 37.201 39.000 0.177 0.000 0.954 84 F HN 0.216 nan 8.300 nan 0.000 0.695 85 F N 1.025 120.970 119.950 -0.009 0.000 2.499 85 F HA 0.672 5.200 4.527 0.000 0.000 0.333 85 F C 0.803 176.543 175.800 -0.100 0.000 1.138 85 F CA -1.211 56.696 58.000 -0.155 0.000 0.945 85 F CB 1.164 39.974 39.000 -0.316 0.000 1.181 85 F HN 0.094 nan 8.300 nan 0.000 0.435 86 G N 5.093 113.796 108.800 -0.161 0.000 2.178 86 G HA2 -0.048 3.913 3.960 0.001 0.000 0.244 86 G HA3 -0.048 3.913 3.960 0.001 0.000 0.244 86 G C 0.836 175.889 174.900 0.255 0.000 1.213 86 G CA -0.247 44.871 45.100 0.029 0.000 0.912 86 G HN 0.738 nan 8.290 nan 0.000 0.474 87 E N 1.915 122.229 120.200 0.190 0.000 2.085 87 E HA -0.213 4.138 4.350 0.001 0.000 0.194 87 E C 2.900 179.582 176.600 0.137 0.000 0.994 87 E CA 1.657 58.148 56.400 0.152 0.000 0.801 87 E CB -0.513 29.234 29.700 0.078 0.000 0.743 87 E HN 0.678 nan 8.360 nan 0.000 0.453 88 S N -0.302 115.485 115.700 0.145 0.000 2.400 88 S HA -0.174 4.296 4.470 0.001 0.000 0.232 88 S C 1.909 176.497 174.600 -0.021 0.000 1.025 88 S CA 1.037 59.248 58.200 0.018 0.000 0.993 88 S CB -0.691 62.503 63.200 -0.010 0.000 0.808 88 S HN 0.279 nan 8.310 nan 0.000 0.478 89 W N 1.929 123.234 121.300 0.008 0.000 2.443 89 W HA 0.337 4.998 4.660 0.001 0.000 0.296 89 W C 2.650 179.261 176.519 0.153 0.000 1.202 89 W CA 0.325 57.701 57.345 0.051 0.000 1.312 89 W CB -0.403 29.049 29.460 -0.014 0.000 1.120 89 W HN 0.230 nan 8.180 nan 0.000 0.536 90 K N 1.446 122.150 120.400 0.507 0.000 2.103 90 K HA -0.258 4.062 4.320 0.001 0.000 0.207 90 K C 2.051 178.608 176.600 -0.072 0.000 1.048 90 K CA 1.766 58.165 56.287 0.186 0.000 0.930 90 K CB -0.274 32.329 32.500 0.172 0.000 0.716 90 K HN 0.035 nan 8.250 nan 0.000 0.444 91 K N -0.559 119.774 120.400 -0.112 0.000 2.211 91 K HA -0.185 4.136 4.320 0.001 0.000 0.204 91 K C 1.316 177.699 176.600 -0.362 0.000 1.047 91 K CA 1.503 57.629 56.287 -0.268 0.000 0.935 91 K CB 0.051 32.333 32.500 -0.364 0.000 0.728 91 K HN 0.336 nan 8.250 nan 0.000 0.452 92 H N -1.105 117.842 119.070 -0.206 0.000 2.729 92 H HA 0.155 4.711 4.556 0.001 0.000 0.263 92 H C 1.237 176.316 175.328 -0.415 0.000 0.961 92 H CA 0.455 56.294 56.048 -0.348 0.000 1.217 92 H CB 0.639 29.969 29.762 -0.719 0.000 1.447 92 H HN 0.130 nan 8.280 nan 0.000 0.496 93 L N 0.747 121.834 121.223 -0.227 0.000 2.766 93 L HA 0.087 4.428 4.340 0.001 0.000 0.242 93 L C 2.060 178.531 176.870 -0.665 0.000 1.136 93 L CA 0.326 55.017 54.840 -0.249 0.000 0.933 93 L CB 0.211 42.315 42.059 0.076 0.000 1.241 93 L HN 0.060 nan 8.230 nan 0.000 0.522 94 S N 0.123 115.326 115.700 -0.829 0.000 2.465 94 S HA -0.137 4.334 4.470 0.001 0.000 0.241 94 S C 2.044 176.036 174.600 -1.013 0.000 1.000 94 S CA 1.067 58.404 58.200 -1.437 0.000 0.964 94 S CB -0.763 62.063 63.200 -0.624 0.000 0.763 94 S HN 0.447 nan 8.310 nan 0.000 0.512 95 G N 1.678 110.160 108.800 -0.530 0.000 2.462 95 G HA2 -0.151 3.810 3.960 0.001 0.000 0.220 95 G HA3 -0.151 3.810 3.960 0.001 0.000 0.220 95 G C 1.461 176.201 174.900 -0.267 0.000 1.121 95 G CA 0.670 45.599 45.100 -0.285 0.000 0.758 95 G HN 0.506 nan 8.290 nan 0.000 0.559 96 E N 0.538 120.507 120.200 -0.385 0.000 2.208 96 E HA -0.039 4.312 4.350 0.001 0.000 0.193 96 E C 2.134 178.464 176.600 -0.449 0.000 0.988 96 E CA 0.333 56.602 56.400 -0.218 0.000 0.828 96 E CB -0.344 29.391 29.700 0.057 0.000 0.763 96 E HN 0.485 nan 8.360 nan 0.000 0.478 97 F N 0.537 120.063 119.950 -0.707 0.000 2.269 97 F HA 0.001 4.528 4.527 0.000 0.000 0.301 97 F C 2.384 178.046 175.800 -0.231 0.000 1.082 97 F CA 1.018 58.589 58.000 -0.714 0.000 1.360 97 F CB -1.343 37.341 39.000 -0.526 0.000 1.041 97 F HN 0.056 nan 8.300 nan 0.000 0.512 98 G N -0.236 108.554 108.800 -0.016 0.000 2.683 98 G HA2 -0.060 3.901 3.960 0.001 0.000 0.213 98 G HA3 -0.060 3.901 3.960 0.001 0.000 0.213 98 G C 0.728 175.637 174.900 0.015 0.000 1.142 98 G CA -0.252 44.854 45.100 0.011 0.000 0.793 98 G HN 0.180 nan 8.290 nan 0.000 0.534 99 K N 0.936 121.338 120.400 0.003 0.000 2.382 99 K HA 0.145 4.466 4.320 0.001 0.000 0.275 99 K C -1.642 174.968 176.600 0.017 0.000 1.009 99 K CA -1.352 54.967 56.287 0.054 0.000 0.970 99 K CB 1.202 33.805 32.500 0.172 0.000 0.934 99 K HN -0.130 nan 8.250 nan 0.000 0.479 100 P HA -0.243 nan 4.420 nan 0.000 0.216 100 P C 1.019 178.349 177.300 0.049 0.000 1.154 100 P CA 1.434 64.570 63.100 0.060 0.000 0.865 100 P CB -0.081 31.672 31.700 0.088 0.000 0.789 101 Y N -2.295 118.058 120.300 0.089 0.000 2.224 101 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 101 Y C 2.109 178.042 175.900 0.056 0.000 1.146 101 Y CA 0.903 59.043 58.100 0.065 0.000 1.182 101 Y CB -1.548 36.969 38.460 0.096 0.000 0.983 101 Y HN -0.130 nan 8.280 nan 0.000 0.524 102 F N 0.899 120.164 119.950 -1.141 0.000 2.163 102 F HA -0.094 4.435 4.527 0.002 0.000 0.297 102 F C 2.110 177.669 175.800 -0.403 0.000 1.094 102 F CA 1.054 58.539 58.000 -0.857 0.000 1.290 102 F CB -0.224 38.290 39.000 -0.809 0.000 1.017 102 F HN 0.032 nan 8.300 nan 0.000 0.483 103 I N 0.247 120.748 120.570 -0.114 0.000 2.226 103 I HA -0.273 3.898 4.170 0.001 0.000 0.245 103 I C 2.177 178.208 176.117 -0.142 0.000 1.100 103 I CA 1.425 62.675 61.300 -0.083 0.000 1.374 103 I CB -1.244 36.744 38.000 -0.019 0.000 1.057 103 I HN 0.091 nan 8.210 nan 0.000 0.413 104 K N 0.643 120.969 120.400 -0.124 0.000 2.057 104 K HA -0.148 4.173 4.320 0.001 0.000 0.206 104 K C 1.941 178.451 176.600 -0.149 0.000 1.050 104 K CA 0.790 57.020 56.287 -0.094 0.000 0.935 104 K CB -0.670 31.799 32.500 -0.051 0.000 0.715 104 K HN 0.121 nan 8.250 nan 0.000 0.439 105 L N 0.388 121.441 121.223 -0.284 0.000 1.970 105 L HA -0.192 4.148 4.340 0.001 0.000 0.212 105 L C 1.834 178.462 176.870 -0.402 0.000 1.071 105 L CA 1.871 56.461 54.840 -0.417 0.000 0.751 105 L CB -0.436 41.172 42.059 -0.752 0.000 0.889 105 L HN 0.193 nan 8.230 nan 0.000 0.432 106 M N -0.503 118.782 119.600 -0.524 0.000 2.202 106 M HA -0.114 4.367 4.480 0.001 0.000 0.262 106 M C 2.233 178.424 176.300 -0.182 0.000 1.063 106 M CA 1.536 56.619 55.300 -0.363 0.000 1.097 106 M CB -2.076 30.319 32.600 -0.341 0.000 1.382 106 M HN 0.504 nan 8.290 nan 0.000 0.413 107 G N -0.772 107.947 108.800 -0.134 0.000 2.403 107 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 107 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 107 G C 1.412 176.286 174.900 -0.043 0.000 1.154 107 G CA 0.226 45.284 45.100 -0.070 0.000 0.784 107 G HN 0.416 nan 8.290 nan 0.000 0.538 108 F N 1.496 121.349 119.950 -0.162 0.000 2.146 108 F HA -0.046 4.487 4.527 0.009 0.000 0.298 108 F C 2.559 178.266 175.800 -0.155 0.000 1.096 108 F CA 1.289 59.198 58.000 -0.152 0.000 1.275 108 F CB -0.313 38.566 39.000 -0.203 0.000 1.008 108 F HN -0.006 nan 8.300 nan 0.000 0.480 109 V N 0.766 120.503 119.914 -0.295 0.000 2.358 109 V HA -0.261 3.859 4.120 0.001 0.000 0.246 109 V C 2.801 178.767 176.094 -0.214 0.000 1.047 109 V CA 1.728 63.852 62.300 -0.293 0.000 1.035 109 V CB -1.613 30.184 31.823 -0.043 0.000 0.658 109 V HN 0.494 nan 8.190 nan 0.000 0.452 110 A N -0.821 121.904 122.820 -0.159 0.000 1.933 110 A HA -0.203 4.118 4.320 0.001 0.000 0.218 110 A C 2.271 179.753 177.584 -0.170 0.000 1.175 110 A CA 1.617 53.580 52.037 -0.124 0.000 0.628 110 A CB -0.384 18.561 19.000 -0.093 0.000 0.814 110 A HN 0.477 nan 8.150 nan 0.000 0.444 111 E N -0.154 119.927 120.200 -0.199 0.000 2.107 111 E HA -0.126 4.224 4.350 0.001 0.000 0.191 111 E C 1.964 178.425 176.600 -0.232 0.000 0.982 111 E CA 0.789 57.066 56.400 -0.204 0.000 0.809 111 E CB -0.167 29.478 29.700 -0.092 0.000 0.756 111 E HN 0.598 nan 8.360 nan 0.000 0.459 112 E N 0.453 120.499 120.200 -0.257 0.000 2.051 112 E HA -0.146 4.205 4.350 0.001 0.000 0.192 112 E C 2.139 178.756 176.600 0.028 0.000 0.991 112 E CA 0.683 57.047 56.400 -0.060 0.000 0.799 112 E CB -0.208 29.330 29.700 -0.270 0.000 0.748 112 E HN 0.218 nan 8.360 nan 0.000 0.449 113 R N 0.782 121.236 120.500 -0.077 0.000 2.152 113 R HA -0.087 4.254 4.340 0.001 0.000 0.232 113 R C 2.280 178.495 176.300 -0.142 0.000 1.117 113 R CA 0.930 56.989 56.100 -0.069 0.000 0.981 113 R CB -0.085 30.178 30.300 -0.062 0.000 0.870 113 R HN 0.096 nan 8.270 nan 0.000 0.451 114 K N -0.636 119.598 120.400 -0.278 0.000 2.155 114 K HA -0.078 4.243 4.320 0.001 0.000 0.203 114 K C 1.602 177.926 176.600 -0.460 0.000 1.052 114 K CA 0.916 56.965 56.287 -0.398 0.000 0.948 114 K CB 0.083 32.248 32.500 -0.557 0.000 0.728 114 K HN 0.365 nan 8.250 nan 0.000 0.448 115 H N -1.608 117.298 119.070 -0.273 0.000 2.557 115 H HA 0.115 4.671 4.556 0.001 0.000 0.281 115 H C 0.219 175.108 175.328 -0.731 0.000 0.990 115 H CA 0.586 56.276 56.048 -0.598 0.000 1.278 115 H CB 0.368 29.554 29.762 -0.959 0.000 1.451 115 H HN 0.050 nan 8.280 nan 0.000 0.516 116 Y N -0.379 119.933 120.300 0.020 0.000 2.790 116 Y HA 0.423 4.975 4.550 0.003 0.000 0.323 116 Y C 0.376 176.216 175.900 -0.100 0.000 1.230 116 Y CA -1.354 56.727 58.100 -0.031 0.000 1.121 116 Y CB 0.403 38.836 38.460 -0.045 0.000 1.328 116 Y HN -0.336 nan 8.280 nan 0.000 0.514 117 T N 1.955 116.533 114.554 0.039 0.000 2.817 117 T HA 0.553 4.904 4.350 0.001 0.000 0.293 117 T C -0.815 173.690 174.700 -0.324 0.000 0.964 117 T CA -0.442 61.554 62.100 -0.174 0.000 1.085 117 T CB 0.433 69.154 68.868 -0.244 0.000 0.921 117 T HN 0.353 nan 8.240 nan 0.000 0.502 118 V N 4.469 124.189 119.914 -0.324 0.000 2.540 118 V HA 0.454 4.574 4.120 0.001 0.000 0.302 118 V C -1.192 174.729 176.094 -0.288 0.000 1.035 118 V CA -0.970 61.161 62.300 -0.281 0.000 0.873 118 V CB 1.304 33.097 31.823 -0.050 0.000 0.992 118 V HN 0.737 nan 8.190 nan 0.000 0.428 119 Y N 5.020 125.287 120.300 -0.054 0.000 2.387 119 Y HA 0.615 5.166 4.550 0.001 0.000 0.336 119 Y C -2.271 173.572 175.900 -0.095 0.000 1.067 119 Y CA -2.961 55.105 58.100 -0.056 0.000 1.114 119 Y CB 1.559 40.000 38.460 -0.032 0.000 1.208 119 Y HN 0.439 nan 8.280 nan 0.000 0.458 120 P HA 0.223 nan 4.420 nan 0.000 0.279 120 P C -2.584 174.741 177.300 0.042 0.000 1.276 120 P CA -1.518 61.628 63.100 0.077 0.000 0.801 120 P CB 0.206 31.866 31.700 -0.066 0.000 1.127 121 P HA 0.117 nan 4.420 nan 0.000 0.272 121 P C -2.074 175.181 177.300 -0.075 0.000 1.230 121 P CA -1.355 61.758 63.100 0.021 0.000 0.788 121 P CB -0.511 31.249 31.700 0.100 0.000 0.949 122 P HA -0.229 nan 4.420 nan 0.000 0.218 122 P C 1.498 178.660 177.300 -0.231 0.000 1.154 122 P CA 1.835 64.914 63.100 -0.035 0.000 0.872 122 P CB -0.659 31.082 31.700 0.067 0.000 0.790 123 H N -1.018 117.660 119.070 -0.652 0.000 2.563 123 H HA 0.054 4.611 4.556 0.002 0.000 0.272 123 H C 0.858 175.948 175.328 -0.397 0.000 1.005 123 H CA 0.901 56.288 56.048 -1.101 0.000 1.171 123 H CB -0.530 28.524 29.762 -1.180 0.000 1.351 123 H HN 0.287 nan 8.280 nan 0.000 0.602 124 Q N 0.347 119.770 119.800 -0.628 0.000 2.149 124 Q HA 0.191 4.532 4.340 0.001 0.000 0.221 124 Q C 1.636 177.461 176.000 -0.292 0.000 0.807 124 Q CA -0.055 55.482 55.803 -0.443 0.000 1.000 124 Q CB 1.319 29.770 28.738 -0.480 0.000 1.157 124 Q HN 0.177 nan 8.270 nan 0.000 0.487 125 V N -0.075 119.646 119.914 -0.323 0.000 2.626 125 V HA -0.135 3.986 4.120 0.001 0.000 0.252 125 V C 0.716 176.419 176.094 -0.652 0.000 1.067 125 V CA 1.616 63.605 62.300 -0.518 0.000 1.081 125 V CB -0.170 31.236 31.823 -0.696 0.000 0.686 125 V HN 0.310 nan 8.190 nan 0.000 0.468 126 F N -0.706 119.152 119.950 -0.152 0.000 2.855 126 F HA 0.253 4.780 4.527 0.001 0.000 0.317 126 F C 1.743 177.065 175.800 -0.797 0.000 1.169 126 F CA -0.383 57.246 58.000 -0.617 0.000 1.299 126 F CB -0.712 37.935 39.000 -0.588 0.000 0.962 126 F HN -0.105 nan 8.300 nan 0.000 0.506 127 T N 0.303 114.678 114.554 -0.299 0.000 2.778 127 T HA -0.229 4.122 4.350 0.001 0.000 0.269 127 T C 1.878 176.422 174.700 -0.259 0.000 1.050 127 T CA 1.863 63.833 62.100 -0.217 0.000 1.137 127 T CB -0.274 68.517 68.868 -0.128 0.000 0.860 127 T HN 0.648 nan 8.240 nan 0.000 0.468 128 W N 2.177 123.316 121.300 -0.269 0.000 2.611 128 W HA 0.024 4.685 4.660 0.002 0.000 0.251 128 W C 1.493 177.594 176.519 -0.696 0.000 1.265 128 W CA 1.270 58.409 57.345 -0.343 0.000 1.295 128 W CB -1.571 27.716 29.460 -0.287 0.000 1.129 128 W HN 0.377 nan 8.180 nan 0.000 0.630 129 T N -2.523 111.220 114.554 -1.350 0.000 3.040 129 T HA 0.113 4.464 4.350 0.001 0.000 0.250 129 T C 1.483 175.653 174.700 -0.882 0.000 1.058 129 T CA 0.258 61.215 62.100 -1.905 0.000 0.988 129 T CB -0.075 67.441 68.868 -2.252 0.000 0.993 129 T HN 0.200 nan 8.240 nan 0.000 0.519 130 Q N -0.344 119.165 119.800 -0.485 0.000 2.352 130 Q HA 0.323 4.664 4.340 0.001 0.000 0.212 130 Q C 1.556 177.533 176.000 -0.039 0.000 0.888 130 Q CA 0.058 55.754 55.803 -0.178 0.000 0.934 130 Q CB 0.199 28.869 28.738 -0.114 0.000 1.093 130 Q HN 0.384 nan 8.270 nan 0.000 0.523 131 M N -0.223 119.364 119.600 -0.022 0.000 2.447 131 M HA 0.071 4.552 4.480 0.001 0.000 0.264 131 M C 1.033 177.409 176.300 0.128 0.000 1.095 131 M CA 0.445 55.784 55.300 0.065 0.000 1.125 131 M CB -0.226 32.422 32.600 0.081 0.000 1.389 131 M HN 0.242 nan 8.290 nan 0.000 0.459 132 C N -2.554 116.868 119.300 0.203 0.000 3.312 132 C HA 0.535 4.996 4.460 0.001 0.000 0.332 132 C C -0.529 174.701 174.990 0.401 0.000 1.340 132 C CA -1.769 57.400 59.018 0.253 0.000 1.265 132 C CB 1.295 29.175 27.740 0.233 0.000 1.563 132 C HN 0.381 nan 8.230 nan 0.000 0.471 133 D N 0.409 120.954 120.400 0.242 0.000 2.382 133 D HA 0.088 4.729 4.640 0.001 0.000 0.245 133 D C 1.008 177.294 176.300 -0.025 0.000 1.120 133 D CA 0.025 54.112 54.000 0.146 0.000 0.890 133 D CB 1.040 41.876 40.800 0.060 0.000 1.201 133 D HN 0.726 nan 8.370 nan 0.000 0.433 134 I N 3.302 123.541 120.570 -0.551 0.000 2.423 134 I HA -0.285 3.886 4.170 0.001 0.000 0.254 134 I C 2.242 178.139 176.117 -0.366 0.000 1.151 134 I CA 1.300 61.955 61.300 -1.075 0.000 1.421 134 I CB 0.042 37.149 38.000 -1.489 0.000 1.079 134 I HN 0.476 nan 8.210 nan 0.000 0.431 135 K N -0.578 119.730 120.400 -0.154 0.000 2.288 135 K HA -0.137 4.184 4.320 0.001 0.000 0.201 135 K C 0.940 177.536 176.600 -0.008 0.000 1.048 135 K CA 1.371 57.641 56.287 -0.030 0.000 0.956 135 K CB -0.226 32.281 32.500 0.012 0.000 0.746 135 K HN 0.309 nan 8.250 nan 0.000 0.461 136 D N 1.527 121.928 120.400 0.002 0.000 2.339 136 D HA 0.042 4.683 4.640 0.001 0.000 0.217 136 D C -0.153 176.174 176.300 0.044 0.000 1.050 136 D CA 0.093 54.113 54.000 0.033 0.000 0.856 136 D CB 0.458 41.292 40.800 0.057 0.000 0.922 136 D HN -0.022 nan 8.370 nan 0.000 0.518 137 V N 1.458 121.394 119.914 0.036 0.000 2.529 137 V HA -0.031 4.090 4.120 0.001 0.000 0.292 137 V C 1.334 177.433 176.094 0.008 0.000 1.028 137 V CA 0.783 63.118 62.300 0.057 0.000 1.074 137 V CB 1.304 33.163 31.823 0.060 0.000 0.958 137 V HN 0.007 nan 8.190 nan 0.000 0.481 138 K N 2.977 123.371 120.400 -0.010 0.000 2.504 138 K HA 0.324 4.645 4.320 0.001 0.000 0.203 138 K C -0.497 176.058 176.600 -0.075 0.000 1.350 138 K CA 0.135 56.404 56.287 -0.030 0.000 0.953 138 K CB 1.365 33.852 32.500 -0.022 0.000 1.243 138 K HN 0.478 nan 8.250 nan 0.000 0.534 139 V N 1.954 121.817 119.914 -0.086 0.000 2.735 139 V HA 0.402 4.523 4.120 0.001 0.000 0.310 139 V C -0.806 175.188 176.094 -0.167 0.000 1.061 139 V CA -0.975 61.254 62.300 -0.118 0.000 0.913 139 V CB 2.303 34.118 31.823 -0.012 0.000 1.005 139 V HN -0.206 nan 8.190 nan 0.000 0.428 140 V N 5.206 124.930 119.914 -0.317 0.000 2.531 140 V HA 0.554 4.675 4.120 0.001 0.000 0.301 140 V C -0.510 175.470 176.094 -0.191 0.000 1.034 140 V CA -0.355 61.767 62.300 -0.296 0.000 0.865 140 V CB 1.823 33.286 31.823 -0.600 0.000 0.995 140 V HN 0.701 nan 8.190 nan 0.000 0.424 141 I N 5.713 126.212 120.570 -0.120 0.000 2.382 141 I HA 0.429 4.600 4.170 0.001 0.000 0.286 141 I C -0.560 175.502 176.117 -0.093 0.000 1.002 141 I CA -0.425 60.761 61.300 -0.190 0.000 1.135 141 I CB 1.668 39.567 38.000 -0.168 0.000 1.288 141 I HN 0.345 nan 8.210 nan 0.000 0.448 142 L N 5.882 127.058 121.223 -0.078 0.000 2.292 142 L HA 0.625 4.966 4.340 0.001 0.000 0.284 142 L C 0.728 177.607 176.870 0.015 0.000 1.065 142 L CA -0.228 54.604 54.840 -0.013 0.000 0.806 142 L CB 1.280 43.370 42.059 0.051 0.000 1.175 142 L HN 0.678 nan 8.230 nan 0.000 0.431 143 G N 1.237 109.986 108.800 -0.085 0.000 2.932 143 G HA2 0.408 4.369 3.960 0.001 0.000 0.283 143 G HA3 0.408 4.369 3.960 0.001 0.000 0.283 143 G C -0.358 174.409 174.900 -0.223 0.000 1.336 143 G CA -0.204 44.763 45.100 -0.222 0.000 1.056 143 G HN 0.598 nan 8.290 nan 0.000 0.522 144 Q N -1.500 118.069 119.800 -0.384 0.000 2.490 144 Q HA 0.216 4.557 4.340 0.001 0.000 0.190 144 Q C -0.546 175.190 176.000 -0.440 0.000 0.969 144 Q CA 0.006 55.466 55.803 -0.573 0.000 0.844 144 Q CB 0.494 28.771 28.738 -0.767 0.000 1.050 144 Q HN 0.472 nan 8.270 nan 0.000 0.601 145 D N 0.393 120.550 120.400 -0.406 0.000 2.269 145 D HA 0.391 5.032 4.640 0.001 0.000 0.244 145 D C -2.598 173.479 176.300 -0.371 0.000 0.992 145 D CA -2.084 51.730 54.000 -0.309 0.000 0.894 145 D CB 1.860 42.529 40.800 -0.219 0.000 1.248 145 D HN -0.008 nan 8.370 nan 0.000 0.468 146 P HA 0.181 nan 4.420 nan 0.000 0.276 146 P C -0.844 176.296 177.300 -0.268 0.000 1.244 146 P CA -0.272 62.624 63.100 -0.339 0.000 0.801 146 P CB 0.283 31.855 31.700 -0.214 0.000 1.006 147 Y N 0.892 121.113 120.300 -0.133 0.000 2.597 147 Y HA 0.004 4.556 4.550 0.002 0.000 0.336 147 Y C 2.078 177.897 175.900 -0.134 0.000 1.216 147 Y CA 0.681 58.671 58.100 -0.183 0.000 1.463 147 Y CB -0.074 38.258 38.460 -0.213 0.000 1.303 147 Y HN 0.514 nan 8.280 nan 0.000 0.576 148 H N 0.283 119.427 119.070 0.122 0.000 2.542 148 H HA 0.375 4.933 4.556 0.003 0.000 0.283 148 H C 0.400 175.821 175.328 0.156 0.000 1.059 148 H CA 0.185 56.330 56.048 0.162 0.000 1.162 148 H CB -0.050 29.778 29.762 0.110 0.000 1.539 148 H HN 0.686 nan 8.280 nan 0.000 0.543 149 G N 1.743 110.436 108.800 -0.177 0.000 2.437 149 G HA2 0.374 4.334 3.960 0.001 0.000 0.319 149 G HA3 0.374 4.334 3.960 0.001 0.000 0.319 149 G C -2.854 171.782 174.900 -0.439 0.000 1.158 149 G CA -1.815 43.191 45.100 -0.157 0.000 0.899 149 G HN -0.003 nan 8.290 nan 0.000 0.502 150 P HA 0.002 nan 4.420 nan 0.000 0.260 150 P C 0.023 177.150 177.300 -0.289 0.000 1.185 150 P CA 0.291 63.246 63.100 -0.242 0.000 0.763 150 P CB 0.255 31.962 31.700 0.012 0.000 0.776 151 N N 1.432 119.924 118.700 -0.346 0.000 2.741 151 N HA -0.211 4.530 4.740 0.001 0.000 0.251 151 N C 0.627 176.002 175.510 -0.225 0.000 1.112 151 N CA 0.946 53.865 53.050 -0.218 0.000 0.750 151 N CB -1.006 37.407 38.487 -0.124 0.000 1.119 151 N HN 0.629 nan 8.380 nan 0.000 0.561 152 Q N 0.379 120.007 119.800 -0.287 0.000 2.123 152 Q HA 0.291 4.632 4.340 0.001 0.000 0.193 152 Q C 1.011 177.012 176.000 0.002 0.000 0.981 152 Q CA 0.887 56.574 55.803 -0.192 0.000 0.833 152 Q CB 0.121 28.708 28.738 -0.253 0.000 0.914 152 Q HN 0.403 nan 8.270 nan 0.000 0.484 153 A N 1.684 124.523 122.820 0.032 0.000 2.462 153 A HA 0.124 4.445 4.320 0.001 0.000 0.243 153 A C -0.222 177.439 177.584 0.129 0.000 1.076 153 A CA 0.346 52.459 52.037 0.126 0.000 0.773 153 A CB -0.346 18.666 19.000 0.019 0.000 1.010 153 A HN 0.685 nan 8.150 nan 0.000 0.493 154 H N -0.498 118.537 119.070 -0.058 0.000 3.204 154 H HA 0.477 5.034 4.556 0.001 0.000 0.240 154 H C 0.649 175.922 175.328 -0.092 0.000 1.259 154 H CA 0.137 56.125 56.048 -0.101 0.000 0.991 154 H CB -0.194 29.514 29.762 -0.091 0.000 2.583 154 H HN 1.528 nan 8.280 nan 0.000 0.638 155 G N 0.563 109.224 108.800 -0.232 0.000 2.213 155 G HA2 -0.232 3.729 3.960 0.001 0.000 0.226 155 G HA3 -0.232 3.729 3.960 0.001 0.000 0.226 155 G C -0.222 174.606 174.900 -0.120 0.000 0.992 155 G CA 0.068 45.072 45.100 -0.161 0.000 0.632 155 G HN 0.342 nan 8.290 nan 0.000 0.511 156 L N 1.459 122.501 121.223 -0.301 0.000 2.346 156 L HA 0.581 4.921 4.340 0.001 0.000 0.276 156 L C 1.460 178.229 176.870 -0.169 0.000 1.006 156 L CA -1.103 53.627 54.840 -0.184 0.000 0.817 156 L CB 1.820 43.777 42.059 -0.169 0.000 1.272 156 L HN 0.468 nan 8.230 nan 0.000 0.421 157 C N 0.200 119.410 119.300 -0.150 0.000 2.676 157 C HA 0.367 4.828 4.460 0.001 0.000 0.416 157 C C 1.088 176.076 174.990 -0.002 0.000 1.299 157 C CA -0.532 58.336 59.018 -0.251 0.000 2.048 157 C CB -0.618 26.938 27.740 -0.306 0.000 2.713 157 C HN 0.870 nan 8.230 nan 0.000 0.624 158 F N 0.136 120.094 119.950 0.014 0.000 2.973 158 F HA -0.175 4.354 4.527 0.003 0.000 0.299 158 F C 1.036 176.955 175.800 0.199 0.000 0.737 158 F CA 1.526 59.626 58.000 0.166 0.000 1.151 158 F CB -1.953 37.147 39.000 0.166 0.000 1.440 158 F HN 0.951 nan 8.300 nan 0.000 0.367 159 S N -0.279 115.632 115.700 0.351 0.000 2.503 159 S HA 0.851 5.322 4.470 0.001 0.000 0.301 159 S C -0.474 174.362 174.600 0.394 0.000 1.087 159 S CA 0.022 58.406 58.200 0.307 0.000 1.042 159 S CB 1.659 64.995 63.200 0.227 0.000 1.043 159 S HN 0.669 nan 8.310 nan 0.000 0.489 160 V N 2.519 122.575 119.914 0.236 0.000 2.841 160 V HA 0.632 4.753 4.120 0.001 0.000 0.310 160 V C -0.766 175.271 176.094 -0.094 0.000 1.090 160 V CA -0.982 61.349 62.300 0.052 0.000 0.930 160 V CB 1.470 33.198 31.823 -0.159 0.000 1.014 160 V HN 0.875 nan 8.190 nan 0.000 0.425 161 Q N 1.908 121.535 119.800 -0.289 0.000 2.306 161 Q HA 0.464 4.805 4.340 0.001 0.000 0.241 161 Q C -0.148 175.741 176.000 -0.186 0.000 0.948 161 Q CA -0.584 55.003 55.803 -0.360 0.000 0.886 161 Q CB 1.423 29.902 28.738 -0.432 0.000 1.227 161 Q HN 0.679 nan 8.270 nan 0.000 0.457 162 R N 1.875 122.277 120.500 -0.163 0.000 2.643 162 R HA 0.053 4.393 4.340 0.001 0.000 0.270 162 R C -1.534 174.711 176.300 -0.091 0.000 1.061 162 R CA -0.900 55.142 56.100 -0.096 0.000 1.107 162 R CB 0.287 30.528 30.300 -0.098 0.000 0.999 162 R HN 0.472 nan 8.270 nan 0.000 0.460 163 P HA 0.084 nan 4.420 nan 0.000 0.249 163 P C -0.576 176.701 177.300 -0.038 0.000 1.583 163 P CA -0.026 63.052 63.100 -0.037 0.000 0.988 163 P CB 0.329 32.011 31.700 -0.030 0.000 1.530 164 V N 4.456 124.331 119.914 -0.065 0.000 2.529 164 V HA 0.088 4.209 4.120 0.001 0.000 0.292 164 V C -1.529 174.537 176.094 -0.047 0.000 1.028 164 V CA -0.976 61.276 62.300 -0.081 0.000 1.074 164 V CB 0.221 31.962 31.823 -0.136 0.000 0.958 164 V HN 0.246 nan 8.190 nan 0.000 0.481 165 P HA 0.286 nan 4.420 nan 0.000 0.277 165 P C -2.788 174.504 177.300 -0.014 0.000 1.240 165 P CA -2.030 61.074 63.100 0.007 0.000 0.798 165 P CB 0.258 31.962 31.700 0.007 0.000 0.979 166 P HA 0.094 nan 4.420 nan 0.000 0.263 166 P C -1.976 175.298 177.300 -0.043 0.000 1.195 166 P CA -0.483 62.617 63.100 -0.000 0.000 0.762 166 P CB -0.879 30.864 31.700 0.072 0.000 0.799 167 P HA 0.111 nan 4.420 nan 0.000 0.272 167 P C -2.037 175.250 177.300 -0.021 0.000 1.240 167 P CA -1.616 61.433 63.100 -0.085 0.000 0.791 167 P CB -0.032 31.576 31.700 -0.154 0.000 0.978 168 P HA -0.214 nan 4.420 nan 0.000 0.220 168 P C 1.764 179.052 177.300 -0.021 0.000 1.155 168 P CA 2.022 65.128 63.100 0.010 0.000 0.880 168 P CB -0.274 31.441 31.700 0.025 0.000 0.790 169 S N -1.199 114.511 115.700 0.016 0.000 2.382 169 S HA -0.128 4.343 4.470 0.001 0.000 0.228 169 S C 1.726 176.211 174.600 -0.192 0.000 1.027 169 S CA 0.898 59.068 58.200 -0.049 0.000 0.991 169 S CB -0.971 62.359 63.200 0.217 0.000 0.823 169 S HN 0.064 nan 8.310 nan 0.000 0.469 170 L N 2.425 123.574 121.223 -0.123 0.000 2.156 170 L HA 0.015 4.356 4.340 0.001 0.000 0.208 170 L C 2.286 178.894 176.870 -0.435 0.000 1.095 170 L CA 1.258 55.903 54.840 -0.325 0.000 0.770 170 L CB -0.754 41.128 42.059 -0.295 0.000 0.914 170 L HN 0.301 nan 8.230 nan 0.000 0.439 171 V N -2.501 117.304 119.914 -0.181 0.000 2.407 171 V HA -0.173 3.947 4.120 0.001 0.000 0.248 171 V C 2.224 178.340 176.094 0.037 0.000 1.055 171 V CA 1.959 64.257 62.300 -0.002 0.000 1.049 171 V CB -1.109 30.774 31.823 0.100 0.000 0.662 171 V HN 0.449 nan 8.190 nan 0.000 0.455 172 N N 0.684 119.352 118.700 -0.053 0.000 2.331 172 N HA 0.110 4.851 4.740 0.001 0.000 0.180 172 N C 1.761 177.288 175.510 0.028 0.000 1.019 172 N CA 1.753 54.800 53.050 -0.006 0.000 0.881 172 N CB -0.305 37.995 38.487 -0.311 0.000 0.972 172 N HN 0.559 nan 8.380 nan 0.000 0.435 173 I N -0.038 120.429 120.570 -0.171 0.000 2.202 173 I HA -0.261 3.910 4.170 0.001 0.000 0.242 173 I C 1.619 177.736 176.117 -0.000 0.000 1.091 173 I CA 0.967 62.233 61.300 -0.057 0.000 1.368 173 I CB -0.258 37.605 38.000 -0.228 0.000 1.058 173 I HN 0.039 nan 8.210 nan 0.000 0.410 174 Y N 1.089 121.351 120.300 -0.064 0.000 2.274 174 Y HA -0.234 4.317 4.550 0.002 0.000 0.290 174 Y C 2.514 178.429 175.900 0.025 0.000 1.145 174 Y CA 1.003 59.062 58.100 -0.068 0.000 1.203 174 Y CB -0.857 37.579 38.460 -0.041 0.000 0.984 174 Y HN 0.077 nan 8.280 nan 0.000 0.533 175 K N 0.838 121.395 120.400 0.261 0.000 2.026 175 K HA -0.204 4.117 4.320 0.001 0.000 0.208 175 K C 2.068 178.764 176.600 0.159 0.000 1.048 175 K CA 1.725 58.146 56.287 0.222 0.000 0.929 175 K CB -0.226 32.442 32.500 0.280 0.000 0.713 175 K HN 0.147 nan 8.250 nan 0.000 0.439 176 E N 0.347 120.672 120.200 0.208 0.000 2.077 176 E HA -0.127 4.223 4.350 0.001 0.000 0.193 176 E C 1.870 178.452 176.600 -0.030 0.000 0.989 176 E CA 1.450 57.907 56.400 0.096 0.000 0.800 176 E CB -0.354 29.348 29.700 0.004 0.000 0.746 176 E HN 0.374 nan 8.360 nan 0.000 0.452 177 L N 0.614 121.721 121.223 -0.192 0.000 2.131 177 L HA -0.166 4.175 4.340 0.001 0.000 0.210 177 L C 2.467 179.270 176.870 -0.111 0.000 1.092 177 L CA 1.459 56.025 54.840 -0.458 0.000 0.759 177 L CB -0.490 40.800 42.059 -1.282 0.000 0.903 177 L HN 0.247 nan 8.230 nan 0.000 0.435 178 S N -2.000 113.747 115.700 0.078 0.000 2.474 178 S HA -0.135 4.336 4.470 0.001 0.000 0.235 178 S C 1.777 176.430 174.600 0.087 0.000 0.997 178 S CA 1.228 59.537 58.200 0.183 0.000 0.949 178 S CB -0.520 62.791 63.200 0.184 0.000 0.766 178 S HN 0.594 nan 8.310 nan 0.000 0.517 179 T N -2.706 111.868 114.554 0.032 0.000 2.978 179 T HA 0.193 4.544 4.350 0.001 0.000 0.248 179 T C 1.304 176.005 174.700 0.001 0.000 1.018 179 T CA 0.580 62.684 62.100 0.008 0.000 1.026 179 T CB -0.193 68.662 68.868 -0.023 0.000 1.032 179 T HN 0.286 nan 8.240 nan 0.000 0.485 180 D N 0.881 121.274 120.400 -0.012 0.000 2.183 180 D HA 0.123 4.763 4.640 0.001 0.000 0.205 180 D C -0.165 176.142 176.300 0.012 0.000 0.962 180 D CA 0.329 54.321 54.000 -0.015 0.000 0.849 180 D CB 0.007 40.794 40.800 -0.021 0.000 0.978 180 D HN 0.344 nan 8.370 nan 0.000 0.488 181 I N 1.491 122.074 120.570 0.021 0.000 2.354 181 I HA 0.139 4.309 4.170 0.001 0.000 0.286 181 I C 1.126 177.322 176.117 0.131 0.000 1.007 181 I CA -0.474 60.879 61.300 0.088 0.000 1.167 181 I CB 1.624 39.689 38.000 0.109 0.000 1.320 181 I HN -0.090 nan 8.210 nan 0.000 0.458 182 E N 3.801 124.064 120.200 0.105 0.000 2.130 182 E HA -0.256 4.095 4.350 0.001 0.000 0.196 182 E C 0.709 177.371 176.600 0.103 0.000 0.998 182 E CA 1.864 58.318 56.400 0.090 0.000 0.806 182 E CB 0.323 30.063 29.700 0.067 0.000 0.738 182 E HN 0.787 nan 8.360 nan 0.000 0.459 183 D N -1.068 119.408 120.400 0.128 0.000 2.342 183 D HA -0.047 4.594 4.640 0.001 0.000 0.221 183 D C 0.269 176.647 176.300 0.131 0.000 1.101 183 D CA -0.452 53.613 54.000 0.107 0.000 0.837 183 D CB -0.837 40.018 40.800 0.092 0.000 0.938 183 D HN -0.011 nan 8.370 nan 0.000 0.508 184 F N 1.342 121.322 119.950 0.051 0.000 2.484 184 F HA 0.374 4.902 4.527 0.002 0.000 0.360 184 F C -0.401 175.404 175.800 0.010 0.000 1.101 184 F CA -0.477 57.550 58.000 0.046 0.000 1.251 184 F CB 0.888 39.907 39.000 0.033 0.000 1.132 184 F HN -0.216 nan 8.300 nan 0.000 0.570 185 V N 5.759 125.032 119.914 -1.070 0.000 2.709 185 V HA 0.169 4.290 4.120 0.001 0.000 0.308 185 V C -0.465 174.979 176.094 -1.082 0.000 1.062 185 V CA -1.002 60.847 62.300 -0.752 0.000 0.901 185 V CB 1.361 32.957 31.823 -0.379 0.000 1.003 185 V HN 0.691 nan 8.190 nan 0.000 0.425 186 H N 7.687 126.330 119.070 -0.712 0.000 2.929 186 H HA 0.198 4.754 4.556 0.001 0.000 0.317 186 H C -1.647 173.354 175.328 -0.544 0.000 1.031 186 H CA -1.342 54.321 56.048 -0.641 0.000 1.466 186 H CB 1.806 31.382 29.762 -0.310 0.000 1.482 186 H HN 0.426 nan 8.280 nan 0.000 0.561 187 P HA 0.127 nan 4.420 nan 0.000 0.255 187 P C 0.900 178.112 177.300 -0.147 0.000 1.248 187 P CA 0.998 63.911 63.100 -0.312 0.000 0.807 187 P CB 0.699 32.038 31.700 -0.602 0.000 1.150 188 G N 0.825 109.715 108.800 0.150 0.000 2.498 188 G HA2 -0.269 3.692 3.960 0.001 0.000 0.229 188 G HA3 -0.269 3.692 3.960 0.001 0.000 0.229 188 G C 0.234 175.248 174.900 0.190 0.000 1.156 188 G CA 0.496 45.647 45.100 0.085 0.000 0.680 188 G HN 0.720 nan 8.290 nan 0.000 0.512 189 H N -0.961 118.196 119.070 0.145 0.000 2.523 189 H HA 0.668 5.224 4.556 0.001 0.000 0.345 189 H C 1.140 176.575 175.328 0.179 0.000 1.261 189 H CA -0.285 55.830 56.048 0.113 0.000 1.343 189 H CB 1.354 31.137 29.762 0.035 0.000 1.650 189 H HN 0.540 nan 8.280 nan 0.000 0.591 190 G N -0.424 108.568 108.800 0.319 0.000 3.690 190 G HA2 0.023 3.984 3.960 0.001 0.000 0.283 190 G HA3 0.023 3.984 3.960 0.001 0.000 0.283 190 G C -0.470 174.569 174.900 0.231 0.000 1.057 190 G CA -0.162 45.073 45.100 0.225 0.000 0.821 190 G HN 0.728 nan 8.290 nan 0.000 0.526 191 D N 1.128 121.773 120.400 0.408 0.000 2.336 191 D HA 0.157 4.798 4.640 0.001 0.000 0.249 191 D C 1.109 177.499 176.300 0.150 0.000 1.213 191 D CA -0.320 53.802 54.000 0.204 0.000 0.870 191 D CB 0.991 41.758 40.800 -0.054 0.000 1.076 191 D HN 0.078 nan 8.370 nan 0.000 0.483 192 L N 2.944 124.201 121.223 0.055 0.000 2.653 192 L HA 0.046 4.387 4.340 0.001 0.000 0.232 192 L C 2.038 178.899 176.870 -0.016 0.000 1.169 192 L CA -0.211 54.523 54.840 -0.176 0.000 0.951 192 L CB -0.101 41.825 42.059 -0.222 0.000 1.181 192 L HN 0.235 nan 8.230 nan 0.000 0.460 193 S N 0.930 116.680 115.700 0.083 0.000 2.402 193 S HA -0.173 4.298 4.470 0.001 0.000 0.233 193 S C 2.172 176.848 174.600 0.128 0.000 1.030 193 S CA 1.511 59.779 58.200 0.113 0.000 1.003 193 S CB -0.296 62.968 63.200 0.106 0.000 0.813 193 S HN 0.684 nan 8.310 nan 0.000 0.477 194 G N 0.187 109.053 108.800 0.111 0.000 2.450 194 G HA2 -0.189 3.772 3.960 0.001 0.000 0.220 194 G HA3 -0.189 3.772 3.960 0.001 0.000 0.220 194 G C 0.943 176.040 174.900 0.328 0.000 1.130 194 G CA 0.692 45.901 45.100 0.182 0.000 0.760 194 G HN 0.481 nan 8.290 nan 0.000 0.557 195 W N 0.633 122.011 121.300 0.130 0.000 2.481 195 W HA 0.353 5.013 4.660 0.000 0.000 0.293 195 W C 2.819 179.380 176.519 0.070 0.000 1.201 195 W CA 0.110 57.504 57.345 0.082 0.000 1.328 195 W CB -1.133 28.431 29.460 0.173 0.000 1.112 195 W HN 0.269 nan 8.180 nan 0.000 0.546 196 A N 0.560 123.581 122.820 0.335 0.000 1.978 196 A HA -0.184 4.137 4.320 0.001 0.000 0.220 196 A C 2.054 179.751 177.584 0.189 0.000 1.170 196 A CA 1.552 53.730 52.037 0.234 0.000 0.636 196 A CB -0.516 18.592 19.000 0.180 0.000 0.810 196 A HN -0.000 nan 8.150 nan 0.000 0.448 197 K N -0.150 120.352 120.400 0.170 0.000 2.211 197 K HA -0.086 4.235 4.320 0.001 0.000 0.203 197 K C 1.656 178.325 176.600 0.115 0.000 1.050 197 K CA 1.233 57.601 56.287 0.134 0.000 0.945 197 K CB -0.222 32.348 32.500 0.117 0.000 0.732 197 K HN 0.712 nan 8.250 nan 0.000 0.451 198 Q N -0.827 119.038 119.800 0.108 0.000 2.360 198 Q HA 0.109 4.450 4.340 0.001 0.000 0.202 198 Q C 0.399 176.418 176.000 0.032 0.000 0.915 198 Q CA 0.397 56.227 55.803 0.045 0.000 0.943 198 Q CB 0.701 29.429 28.738 -0.018 0.000 1.064 198 Q HN 0.420 nan 8.270 nan 0.000 0.511 199 G N 0.417 109.270 108.800 0.089 0.000 2.135 199 G HA2 -0.188 3.773 3.960 0.001 0.000 0.183 199 G HA3 -0.188 3.773 3.960 0.001 0.000 0.183 199 G C -0.178 174.772 174.900 0.084 0.000 1.004 199 G CA -0.394 44.763 45.100 0.095 0.000 0.677 199 G HN 0.166 nan 8.290 nan 0.000 0.512 200 V N 1.600 121.582 119.914 0.113 0.000 2.318 200 V HA 0.520 4.641 4.120 0.001 0.000 0.271 200 V C 0.576 176.783 176.094 0.189 0.000 1.030 200 V CA -0.779 61.596 62.300 0.125 0.000 0.844 200 V CB 1.321 33.246 31.823 0.170 0.000 1.015 200 V HN 0.443 nan 8.190 nan 0.000 0.460 201 L N 7.518 128.832 121.223 0.152 0.000 2.407 201 L HA 0.333 4.674 4.340 0.001 0.000 0.282 201 L C -0.030 176.894 176.870 0.090 0.000 1.110 201 L CA 0.482 55.424 54.840 0.169 0.000 0.863 201 L CB 0.137 42.308 42.059 0.187 0.000 1.207 201 L HN 0.539 nan 8.230 nan 0.000 0.454 202 L N 6.720 128.006 121.223 0.106 0.000 2.449 202 L HA 0.290 4.631 4.340 0.001 0.000 0.255 202 L C -0.444 176.362 176.870 -0.106 0.000 1.167 202 L CA -0.376 54.505 54.840 0.068 0.000 1.090 202 L CB 0.323 42.471 42.059 0.147 0.000 1.385 202 L HN 0.493 nan 8.230 nan 0.000 0.411 203 L N 2.510 123.612 121.223 -0.203 0.000 2.264 203 L HA 0.438 4.779 4.340 0.001 0.000 0.289 203 L C 0.008 176.669 176.870 -0.348 0.000 1.044 203 L CA 0.114 54.691 54.840 -0.438 0.000 0.807 203 L CB 0.685 42.456 42.059 -0.480 0.000 1.192 203 L HN 0.327 nan 8.230 nan 0.000 0.425 204 N N 3.099 121.555 118.700 -0.408 0.000 2.515 204 N HA 0.337 5.078 4.740 0.001 0.000 0.279 204 N C 0.633 175.999 175.510 -0.240 0.000 1.164 204 N CA 0.423 53.281 53.050 -0.321 0.000 0.982 204 N CB 1.951 40.223 38.487 -0.359 0.000 1.170 204 N HN 0.793 nan 8.380 nan 0.000 0.474 205 A N 1.486 124.233 122.820 -0.121 0.000 1.929 205 A HA 0.046 4.367 4.320 0.001 0.000 0.216 205 A C 0.631 178.257 177.584 0.071 0.000 1.176 205 A CA 0.947 53.011 52.037 0.046 0.000 0.628 205 A CB 0.148 19.301 19.000 0.255 0.000 0.816 205 A HN 0.395 nan 8.150 nan 0.000 0.444 206 V N 0.798 120.676 119.914 -0.059 0.000 2.417 206 V HA 0.271 4.392 4.120 0.001 0.000 0.291 206 V C 0.714 176.562 176.094 -0.409 0.000 1.024 206 V CA -0.339 61.922 62.300 -0.065 0.000 0.861 206 V CB 1.529 33.367 31.823 0.025 0.000 0.985 206 V HN 0.443 nan 8.190 nan 0.000 0.436 207 L N 3.510 124.120 121.223 -1.022 0.000 2.567 207 L HA 0.194 4.535 4.340 0.001 0.000 0.225 207 L C 0.957 177.404 176.870 -0.705 0.000 1.119 207 L CA 0.503 54.710 54.840 -1.056 0.000 0.871 207 L CB 0.087 41.230 42.059 -1.525 0.000 1.036 207 L HN 0.875 nan 8.230 nan 0.000 0.459 208 T N -3.214 111.092 114.554 -0.414 0.000 2.865 208 T HA 0.676 5.026 4.350 0.001 0.000 0.294 208 T C -0.872 173.793 174.700 -0.059 0.000 1.119 208 T CA -0.766 61.316 62.100 -0.030 0.000 1.007 208 T CB 2.818 71.909 68.868 0.371 0.000 1.225 208 T HN -0.217 nan 8.240 nan 0.000 0.515 209 V N 0.110 119.856 119.914 -0.280 0.000 3.023 209 V HA 0.599 4.720 4.120 0.001 0.000 0.294 209 V C -0.769 174.983 176.094 -0.569 0.000 1.324 209 V CA -1.024 60.975 62.300 -0.501 0.000 0.979 209 V CB 2.146 33.873 31.823 -0.159 0.000 1.093 209 V HN 1.210 nan 8.190 nan 0.000 0.434 210 R N 4.018 124.107 120.500 -0.684 0.000 2.590 210 R HA 0.639 4.980 4.340 0.001 0.000 0.274 210 R C 0.441 176.538 176.300 -0.337 0.000 1.061 210 R CA 0.483 56.313 56.100 -0.449 0.000 1.081 210 R CB 1.095 31.149 30.300 -0.409 0.000 0.984 210 R HN 1.241 nan 8.270 nan 0.000 0.448 211 A N 4.077 126.685 122.820 -0.353 0.000 2.587 211 A HA -0.062 4.259 4.320 0.001 0.000 0.235 211 A C 0.651 177.990 177.584 -0.408 0.000 1.044 211 A CA 0.947 52.864 52.037 -0.201 0.000 0.754 211 A CB -0.302 18.598 19.000 -0.166 0.000 0.968 211 A HN 1.220 nan 8.150 nan 0.000 0.509 212 H N 0.109 119.302 119.070 0.205 0.000 2.806 212 H HA -0.218 4.339 4.556 0.002 0.000 0.303 212 H C -0.498 174.693 175.328 -0.229 0.000 1.089 212 H CA 1.562 57.673 56.048 0.104 0.000 1.165 212 H CB -2.020 27.813 29.762 0.117 0.000 1.350 212 H HN 0.799 nan 8.280 nan 0.000 0.373 213 Q N 0.332 119.877 119.800 -0.425 0.000 2.771 213 Q HA 0.685 5.026 4.340 0.001 0.000 0.247 213 Q C -0.093 175.693 176.000 -0.357 0.000 0.986 213 Q CA 0.109 55.689 55.803 -0.372 0.000 0.713 213 Q CB 1.883 30.430 28.738 -0.319 0.000 1.241 213 Q HN 0.513 nan 8.270 nan 0.000 0.488 214 A N 2.076 124.615 122.820 -0.467 0.000 2.540 214 A HA 0.059 4.379 4.320 0.001 0.000 0.239 214 A C 0.490 178.005 177.584 -0.114 0.000 1.061 214 A CA 0.730 52.632 52.037 -0.225 0.000 0.758 214 A CB -0.249 18.671 19.000 -0.133 0.000 0.991 214 A HN 1.044 nan 8.150 nan 0.000 0.502 215 N N 0.145 118.804 118.700 -0.069 0.000 2.828 215 N HA -0.276 4.465 4.740 0.001 0.000 0.248 215 N C 1.113 176.631 175.510 0.014 0.000 1.044 215 N CA 0.848 53.880 53.050 -0.030 0.000 0.851 215 N CB -1.460 37.009 38.487 -0.030 0.000 1.136 215 N HN 0.902 nan 8.380 nan 0.000 0.572 216 S N -0.802 114.891 115.700 -0.011 0.000 2.419 216 S HA -0.185 4.286 4.470 0.001 0.000 0.233 216 S C 0.960 175.753 174.600 0.321 0.000 1.016 216 S CA 0.998 59.239 58.200 0.068 0.000 0.974 216 S CB -0.297 62.877 63.200 -0.045 0.000 0.786 216 S HN 0.596 nan 8.310 nan 0.000 0.492 217 H N 1.746 120.895 119.070 0.131 0.000 2.505 217 H HA 0.248 4.804 4.556 -0.001 0.000 0.286 217 H C 0.171 175.611 175.328 0.187 0.000 1.072 217 H CA -0.652 55.547 56.048 0.252 0.000 1.141 217 H CB 0.265 30.264 29.762 0.394 0.000 1.550 217 H HN 0.571 nan 8.280 nan 0.000 0.547 218 K N 1.099 121.624 120.400 0.208 0.000 2.258 218 K HA 0.061 4.382 4.320 0.001 0.000 0.264 218 K C -0.130 176.518 176.600 0.080 0.000 1.007 218 K CA -0.350 56.027 56.287 0.150 0.000 0.941 218 K CB 0.782 33.342 32.500 0.100 0.000 0.966 218 K HN 0.205 nan 8.250 nan 0.000 0.480 219 E N 0.336 120.591 120.200 0.092 0.000 2.389 219 E HA -0.223 4.128 4.350 0.001 0.000 0.243 219 E C -0.043 176.521 176.600 -0.060 0.000 1.154 219 E CA 0.179 56.597 56.400 0.031 0.000 0.723 219 E CB -0.714 28.994 29.700 0.012 0.000 1.261 219 E HN 0.548 nan 8.360 nan 0.000 0.390 220 R N -1.128 119.327 120.500 -0.075 0.000 2.419 220 R HA 0.202 4.543 4.340 0.001 0.000 0.235 220 R C 1.525 177.725 176.300 -0.167 0.000 0.899 220 R CA 0.945 56.889 56.100 -0.260 0.000 1.048 220 R CB 1.489 31.493 30.300 -0.494 0.000 1.182 220 R HN 0.388 nan 8.270 nan 0.000 0.544 221 G N -0.796 107.995 108.800 -0.014 0.000 3.033 221 G HA2 -0.190 3.771 3.960 0.001 0.000 0.208 221 G HA3 -0.190 3.771 3.960 0.001 0.000 0.208 221 G C 0.806 175.871 174.900 0.275 0.000 1.006 221 G CA -0.245 44.924 45.100 0.115 0.000 0.808 221 G HN 0.247 nan 8.290 nan 0.000 0.499 222 W N 1.445 122.919 121.300 0.289 0.000 2.335 222 W HA 0.121 4.780 4.660 -0.001 0.000 0.311 222 W C 2.456 179.196 176.519 0.368 0.000 1.213 222 W CA 1.467 59.038 57.345 0.375 0.000 1.274 222 W CB 0.070 29.693 29.460 0.271 0.000 1.148 222 W HN 0.327 nan 8.180 nan 0.000 0.498 223 E N 0.124 120.609 120.200 0.474 0.000 2.118 223 E HA -0.259 4.092 4.350 0.001 0.000 0.195 223 E C 1.925 178.663 176.600 0.231 0.000 0.992 223 E CA 1.572 58.158 56.400 0.309 0.000 0.804 223 E CB -0.551 29.279 29.700 0.218 0.000 0.741 223 E HN 0.409 nan 8.360 nan 0.000 0.458 224 Q N -0.827 119.077 119.800 0.173 0.000 2.124 224 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 224 Q C 1.912 177.997 176.000 0.141 0.000 0.977 224 Q CA 1.089 56.865 55.803 -0.044 0.000 0.850 224 Q CB -0.160 28.273 28.738 -0.509 0.000 0.901 224 Q HN 0.292 nan 8.270 nan 0.000 0.429 225 F N 1.492 121.678 119.950 0.394 0.000 2.098 225 F HA -0.177 4.349 4.527 -0.001 0.000 0.294 225 F C 2.500 178.585 175.800 0.474 0.000 1.107 225 F CA 1.922 60.302 58.000 0.634 0.000 1.234 225 F CB -0.733 38.861 39.000 0.989 0.000 1.002 225 F HN 0.047 nan 8.300 nan 0.000 0.472 226 T N -2.280 112.440 114.554 0.277 0.000 2.833 226 T HA -0.176 4.174 4.350 0.001 0.000 0.269 226 T C 1.617 176.321 174.700 0.007 0.000 1.054 226 T CA 1.509 63.624 62.100 0.025 0.000 1.135 226 T CB -0.644 68.279 68.868 0.092 0.000 0.869 226 T HN 0.216 nan 8.240 nan 0.000 0.466 227 D N 1.798 122.237 120.400 0.065 0.000 2.178 227 D HA 0.106 4.746 4.640 0.001 0.000 0.202 227 D C 2.448 178.771 176.300 0.039 0.000 0.974 227 D CA 1.245 55.269 54.000 0.039 0.000 0.841 227 D CB -0.501 40.316 40.800 0.027 0.000 0.953 227 D HN 0.567 nan 8.370 nan 0.000 0.478 228 A N 0.574 123.419 122.820 0.042 0.000 1.930 228 A HA -0.113 4.207 4.320 0.001 0.000 0.217 228 A C 2.504 180.141 177.584 0.087 0.000 1.175 228 A CA 1.034 53.116 52.037 0.075 0.000 0.627 228 A CB -0.605 18.476 19.000 0.135 0.000 0.815 228 A HN 0.134 nan 8.150 nan 0.000 0.443 229 V N -0.428 119.472 119.914 -0.023 0.000 2.307 229 V HA -0.213 3.908 4.120 0.001 0.000 0.245 229 V C 2.567 178.774 176.094 0.189 0.000 1.045 229 V CA 1.914 64.258 62.300 0.074 0.000 1.024 229 V CB -0.839 30.962 31.823 -0.037 0.000 0.651 229 V HN 0.355 nan 8.190 nan 0.000 0.449 230 V N -0.232 119.752 119.914 0.116 0.000 2.332 230 V HA -0.284 3.837 4.120 0.001 0.000 0.248 230 V C 2.688 178.870 176.094 0.147 0.000 1.055 230 V CA 2.459 64.852 62.300 0.154 0.000 1.038 230 V CB -0.735 31.145 31.823 0.096 0.000 0.651 230 V HN 0.611 nan 8.190 nan 0.000 0.450 231 S N -1.626 114.142 115.700 0.113 0.000 2.368 231 S HA -0.265 4.205 4.470 0.001 0.000 0.225 231 S C 1.648 176.316 174.600 0.113 0.000 1.030 231 S CA 1.876 60.126 58.200 0.082 0.000 0.999 231 S CB -0.475 62.766 63.200 0.067 0.000 0.844 231 S HN 0.713 nan 8.310 nan 0.000 0.459 232 W N 1.911 123.227 121.300 0.028 0.000 2.335 232 W HA -0.088 4.572 4.660 0.000 0.000 0.311 232 W C 1.762 178.293 176.519 0.020 0.000 1.213 232 W CA 1.280 58.637 57.345 0.019 0.000 1.274 232 W CB -0.362 29.117 29.460 0.031 0.000 1.148 232 W HN 0.231 nan 8.180 nan 0.000 0.498 233 L N 0.796 122.211 121.223 0.320 0.000 2.131 233 L HA -0.222 4.119 4.340 0.001 0.000 0.210 233 L C 2.070 178.953 176.870 0.022 0.000 1.092 233 L CA 2.167 57.107 54.840 0.166 0.000 0.759 233 L CB -2.015 40.199 42.059 0.258 0.000 0.903 233 L HN 0.216 nan 8.230 nan 0.000 0.435 234 N N -0.231 118.501 118.700 0.054 0.000 2.142 234 N HA -0.181 4.560 4.740 0.001 0.000 0.186 234 N C 1.802 177.363 175.510 0.084 0.000 1.023 234 N CA 1.170 54.262 53.050 0.071 0.000 0.852 234 N CB 0.174 38.652 38.487 -0.015 0.000 0.998 234 N HN 0.242 nan 8.380 nan 0.000 0.424 235 Q N -0.466 119.279 119.800 -0.092 0.000 2.331 235 Q HA 0.128 4.468 4.340 0.001 0.000 0.203 235 Q C 0.674 176.498 176.000 -0.292 0.000 0.944 235 Q CA 0.667 56.369 55.803 -0.168 0.000 0.892 235 Q CB 0.065 28.690 28.738 -0.188 0.000 0.983 235 Q HN 0.544 nan 8.270 nan 0.000 0.482 236 N N -0.178 118.220 118.700 -0.503 0.000 2.294 236 N HA 0.086 4.827 4.740 0.001 0.000 0.186 236 N C 0.237 175.499 175.510 -0.413 0.000 1.107 236 N CA 0.101 52.749 53.050 -0.670 0.000 0.884 236 N CB 0.871 38.429 38.487 -1.548 0.000 1.030 236 N HN -0.042 nan 8.380 nan 0.000 0.482 237 S N 0.638 116.225 115.700 -0.188 0.000 2.758 237 S HA 0.444 4.915 4.470 0.001 0.000 0.292 237 S C -0.221 174.454 174.600 0.125 0.000 1.131 237 S CA -0.611 57.593 58.200 0.007 0.000 0.997 237 S CB 1.278 64.530 63.200 0.086 0.000 1.111 237 S HN 0.116 nan 8.310 nan 0.000 0.552 238 N N -0.160 118.620 118.700 0.133 0.000 2.369 238 N HA 0.403 5.144 4.740 0.001 0.000 0.287 238 N C 0.069 175.622 175.510 0.073 0.000 1.067 238 N CA 0.077 53.120 53.050 -0.011 0.000 0.888 238 N CB 1.785 40.233 38.487 -0.065 0.000 1.616 238 N HN 0.932 nan 8.380 nan 0.000 0.482 239 G N 1.077 109.891 108.800 0.023 0.000 2.153 239 G HA2 -0.258 3.703 3.960 0.001 0.000 0.252 239 G HA3 -0.258 3.703 3.960 0.001 0.000 0.252 239 G C 0.100 175.185 174.900 0.308 0.000 0.994 239 G CA 0.123 45.306 45.100 0.138 0.000 0.698 239 G HN 0.446 nan 8.290 nan 0.000 0.521 240 L N -0.424 121.074 121.223 0.458 0.000 2.473 240 L HA 0.443 4.784 4.340 0.001 0.000 0.268 240 L C 0.814 177.814 176.870 0.217 0.000 1.215 240 L CA -0.490 54.455 54.840 0.174 0.000 0.823 240 L CB 1.041 43.002 42.059 -0.163 0.000 1.099 240 L HN -0.043 nan 8.230 nan 0.000 0.483 241 V N 2.259 122.194 119.914 0.036 0.000 2.357 241 V HA 0.314 4.435 4.120 0.001 0.000 0.284 241 V C -0.449 175.601 176.094 -0.072 0.000 1.018 241 V CA -0.372 61.988 62.300 0.099 0.000 0.841 241 V CB 1.169 33.028 31.823 0.059 0.000 0.991 241 V HN 0.321 nan 8.190 nan 0.000 0.437 242 F N 5.177 125.110 119.950 -0.029 0.000 2.415 242 F HA 0.558 5.085 4.527 0.001 0.000 0.348 242 F C 0.191 175.912 175.800 -0.133 0.000 1.119 242 F CA -0.609 57.342 58.000 -0.082 0.000 1.069 242 F CB 1.359 40.310 39.000 -0.080 0.000 1.124 242 F HN 0.205 nan 8.300 nan 0.000 0.472 243 L N 5.757 126.930 121.223 -0.083 0.000 2.277 243 L HA 0.428 4.769 4.340 0.001 0.000 0.284 243 L C -0.833 175.822 176.870 -0.358 0.000 1.028 243 L CA -0.427 54.259 54.840 -0.258 0.000 0.835 243 L CB 0.890 42.683 42.059 -0.443 0.000 1.215 243 L HN 0.488 nan 8.230 nan 0.000 0.425 244 L N 3.507 124.680 121.223 -0.084 0.000 2.283 244 L HA 0.376 4.717 4.340 0.001 0.000 0.281 244 L C -1.044 176.001 176.870 0.291 0.000 1.033 244 L CA -0.398 54.465 54.840 0.037 0.000 0.848 244 L CB 0.789 42.904 42.059 0.092 0.000 1.226 244 L HN 0.518 nan 8.230 nan 0.000 0.429 245 W N 3.480 124.887 121.300 0.179 0.000 2.294 245 W HA 0.676 5.337 4.660 0.000 0.000 0.314 245 W C 0.677 177.319 176.519 0.204 0.000 1.044 245 W CA -0.924 56.507 57.345 0.145 0.000 1.284 245 W CB 1.050 30.520 29.460 0.016 0.000 1.231 245 W HN 0.671 nan 8.180 nan 0.000 0.419 246 G N 1.114 110.156 108.800 0.403 0.000 2.663 246 G HA2 -0.205 3.756 3.960 0.001 0.000 0.686 246 G HA3 -0.205 3.756 3.960 0.001 0.000 0.686 246 G C 0.653 175.705 174.900 0.255 0.000 1.288 246 G CA -0.222 45.091 45.100 0.355 0.000 0.836 246 G HN 0.511 nan 8.290 nan 0.000 0.584 247 S N -0.960 114.858 115.700 0.196 0.000 2.356 247 S HA -0.150 4.321 4.470 0.001 0.000 0.223 247 S C 2.004 176.685 174.600 0.136 0.000 1.032 247 S CA 2.428 60.710 58.200 0.138 0.000 1.005 247 S CB -0.441 62.822 63.200 0.104 0.000 0.867 247 S HN 1.111 nan 8.310 nan 0.000 0.449 248 Y N 1.949 122.293 120.300 0.073 0.000 2.128 248 Y HA -0.049 4.499 4.550 -0.003 0.000 0.284 248 Y C 2.485 178.420 175.900 0.058 0.000 1.154 248 Y CA 1.497 59.629 58.100 0.052 0.000 1.149 248 Y CB -0.890 37.592 38.460 0.036 0.000 0.976 248 Y HN 0.345 nan 8.280 nan 0.000 0.505 249 A N -0.220 122.781 122.820 0.301 0.000 1.930 249 A HA -0.199 4.122 4.320 0.001 0.000 0.217 249 A C 2.092 179.728 177.584 0.086 0.000 1.175 249 A CA 1.681 53.839 52.037 0.203 0.000 0.627 249 A CB -0.658 18.476 19.000 0.223 0.000 0.815 249 A HN 0.642 nan 8.150 nan 0.000 0.443 250 Q N -0.317 119.539 119.800 0.093 0.000 2.170 250 Q HA -0.157 4.184 4.340 0.001 0.000 0.203 250 Q C 1.995 177.987 176.000 -0.014 0.000 0.976 250 Q CA 1.583 57.416 55.803 0.050 0.000 0.858 250 Q CB -0.141 28.643 28.738 0.077 0.000 0.907 250 Q HN 0.648 nan 8.270 nan 0.000 0.433 251 K N 0.724 121.092 120.400 -0.053 0.000 2.025 251 K HA -0.128 4.192 4.320 0.001 0.000 0.207 251 K C 2.039 178.559 176.600 -0.134 0.000 1.049 251 K CA 0.941 57.163 56.287 -0.109 0.000 0.933 251 K CB -0.062 32.335 32.500 -0.172 0.000 0.714 251 K HN -0.008 nan 8.250 nan 0.000 0.438 252 K N 0.392 120.691 120.400 -0.169 0.000 2.148 252 K HA -0.094 4.227 4.320 0.001 0.000 0.204 252 K C 1.658 178.212 176.600 -0.078 0.000 1.050 252 K CA 1.342 57.551 56.287 -0.130 0.000 0.942 252 K CB 0.003 32.443 32.500 -0.099 0.000 0.724 252 K HN 0.236 nan 8.250 nan 0.000 0.446 253 G N 0.044 108.804 108.800 -0.066 0.000 3.189 253 G HA2 -0.068 3.893 3.960 0.001 0.000 0.225 253 G HA3 -0.068 3.893 3.960 0.001 0.000 0.225 253 G C 1.032 175.851 174.900 -0.135 0.000 1.159 253 G CA 0.246 45.284 45.100 -0.105 0.000 0.763 253 G HN 0.365 nan 8.290 nan 0.000 0.549 254 S N -0.108 115.533 115.700 -0.099 0.000 2.500 254 S HA 0.171 4.641 4.470 0.001 0.000 0.239 254 S C 2.050 176.590 174.600 -0.101 0.000 0.989 254 S CA 0.980 59.127 58.200 -0.088 0.000 0.951 254 S CB 0.084 63.243 63.200 -0.069 0.000 0.759 254 S HN 0.409 nan 8.310 nan 0.000 0.523 255 A N 0.502 123.249 122.820 -0.121 0.000 2.348 255 A HA 0.498 4.819 4.320 0.001 0.000 0.224 255 A C 0.639 178.130 177.584 -0.155 0.000 1.227 255 A CA -0.500 51.468 52.037 -0.115 0.000 0.885 255 A CB -0.310 18.635 19.000 -0.092 0.000 0.933 255 A HN 0.532 nan 8.150 nan 0.000 0.506 256 I N 1.479 121.902 120.570 -0.244 0.000 2.618 256 I HA -0.027 4.143 4.170 0.001 0.000 0.284 256 I C 0.176 176.175 176.117 -0.196 0.000 1.146 256 I CA -0.129 60.964 61.300 -0.345 0.000 1.425 256 I CB 0.483 38.050 38.000 -0.721 0.000 1.383 256 I HN 0.150 nan 8.210 nan 0.000 0.562 257 D N 6.065 126.399 120.400 -0.110 0.000 2.363 257 D HA -0.010 4.631 4.640 0.001 0.000 0.263 257 D C 1.019 177.271 176.300 -0.081 0.000 1.258 257 D CA -0.071 53.882 54.000 -0.079 0.000 0.907 257 D CB 0.705 41.464 40.800 -0.069 0.000 1.107 257 D HN 0.307 nan 8.370 nan 0.000 0.495 258 R N 2.955 123.404 120.500 -0.085 0.000 2.280 258 R HA -0.042 4.299 4.340 0.001 0.000 0.207 258 R C 1.845 178.089 176.300 -0.095 0.000 1.043 258 R CA 0.662 56.718 56.100 -0.072 0.000 1.006 258 R CB 0.001 30.270 30.300 -0.052 0.000 0.885 258 R HN 0.453 nan 8.270 nan 0.000 0.467 259 K N -0.084 120.246 120.400 -0.116 0.000 2.141 259 K HA -0.001 4.319 4.320 0.001 0.000 0.202 259 K C 1.970 178.441 176.600 -0.215 0.000 1.045 259 K CA 0.578 56.784 56.287 -0.136 0.000 0.971 259 K CB 0.122 32.557 32.500 -0.108 0.000 0.795 259 K HN -0.026 nan 8.250 nan 0.000 0.459 260 R N -0.424 119.918 120.500 -0.263 0.000 2.148 260 R HA -0.030 4.311 4.340 0.001 0.000 0.223 260 R C 0.172 176.083 176.300 -0.648 0.000 1.088 260 R CA 0.837 56.674 56.100 -0.439 0.000 0.985 260 R CB 0.192 30.199 30.300 -0.489 0.000 0.880 260 R HN 0.255 nan 8.270 nan 0.000 0.451 261 H N -1.394 117.570 119.070 -0.177 0.000 2.855 261 H HA 0.319 4.876 4.556 0.002 0.000 0.363 261 H C -0.782 174.398 175.328 -0.246 0.000 1.185 261 H CA -0.721 55.241 56.048 -0.143 0.000 1.174 261 H CB 1.261 31.087 29.762 0.106 0.000 1.857 261 H HN 0.139 nan 8.280 nan 0.000 0.565 262 H N 0.788 120.008 119.070 0.251 0.000 2.488 262 H HA 0.305 4.862 4.556 0.001 0.000 0.322 262 H C -0.499 174.919 175.328 0.151 0.000 1.078 262 H CA -0.461 55.666 56.048 0.132 0.000 1.260 262 H CB 1.518 31.329 29.762 0.082 0.000 1.425 262 H HN 0.097 nan 8.280 nan 0.000 0.471 263 V N 6.150 126.163 119.914 0.165 0.000 2.407 263 V HA 0.237 4.358 4.120 0.001 0.000 0.291 263 V C 0.114 176.224 176.094 0.027 0.000 1.018 263 V CA -0.597 61.761 62.300 0.097 0.000 0.842 263 V CB 1.606 33.438 31.823 0.015 0.000 0.996 263 V HN 0.521 nan 8.190 nan 0.000 0.426 264 L N 5.352 126.543 121.223 -0.053 0.000 2.307 264 L HA 0.638 4.979 4.340 0.001 0.000 0.284 264 L C -0.203 176.640 176.870 -0.044 0.000 1.023 264 L CA -0.350 54.367 54.840 -0.205 0.000 0.810 264 L CB 1.683 43.326 42.059 -0.693 0.000 1.231 264 L HN 0.615 nan 8.230 nan 0.000 0.423 265 Q N 1.800 121.684 119.800 0.140 0.000 2.394 265 Q HA 0.722 5.063 4.340 0.001 0.000 0.273 265 Q C -0.799 175.417 176.000 0.360 0.000 1.089 265 Q CA -0.592 55.379 55.803 0.280 0.000 0.812 265 Q CB 3.259 32.092 28.738 0.158 0.000 1.353 265 Q HN 0.615 nan 8.270 nan 0.000 0.438 266 T N -0.793 113.984 114.554 0.372 0.000 2.653 266 T HA 0.639 4.989 4.350 0.001 0.000 0.306 266 T C -1.562 173.251 174.700 0.188 0.000 1.426 266 T CA -0.040 62.171 62.100 0.186 0.000 1.008 266 T CB 0.989 69.822 68.868 -0.058 0.000 1.692 266 T HN 0.684 nan 8.240 nan 0.000 0.483 267 A N 1.299 124.175 122.820 0.093 0.000 2.366 267 A HA 0.456 4.777 4.320 0.001 0.000 0.249 267 A C 0.166 177.791 177.584 0.068 0.000 1.084 267 A CA -0.162 51.931 52.037 0.093 0.000 0.794 267 A CB -0.205 18.818 19.000 0.038 0.000 1.034 267 A HN 0.829 nan 8.150 nan 0.000 0.491 268 H N 2.913 121.984 119.070 0.002 0.000 2.848 268 H HA 0.099 4.657 4.556 0.003 0.000 0.341 268 H C -1.539 173.553 175.328 -0.394 0.000 1.060 268 H CA -1.141 54.872 56.048 -0.057 0.000 1.444 268 H CB 1.244 31.036 29.762 0.050 0.000 1.446 268 H HN 0.366 nan 8.280 nan 0.000 0.583 269 P HA -0.130 nan 4.420 nan 0.000 0.229 269 P C 0.587 177.522 177.300 -0.610 0.000 1.150 269 P CA 0.384 62.626 63.100 -1.430 0.000 0.765 269 P CB 0.076 30.514 31.700 -2.104 0.000 0.783 270 S N 0.969 116.649 115.700 -0.034 0.000 2.558 270 S HA 0.062 4.533 4.470 0.001 0.000 0.288 270 S C -1.247 173.308 174.600 -0.076 0.000 1.318 270 S CA -0.899 57.335 58.200 0.057 0.000 1.056 270 S CB 0.173 63.465 63.200 0.154 0.000 0.853 270 S HN -0.081 nan 8.310 nan 0.000 0.505 271 P HA -0.121 nan 4.420 nan 0.000 0.217 271 P C 1.224 178.555 177.300 0.052 0.000 1.148 271 P CA 1.255 64.354 63.100 -0.001 0.000 0.834 271 P CB 0.006 31.735 31.700 0.049 0.000 0.783 272 L N -1.353 119.892 121.223 0.037 0.000 2.275 272 L HA -0.104 4.237 4.340 0.001 0.000 0.215 272 L C 1.792 178.695 176.870 0.056 0.000 1.119 272 L CA 1.887 56.757 54.840 0.050 0.000 0.790 272 L CB -0.625 41.449 42.059 0.025 0.000 0.919 272 L HN 0.169 nan 8.230 nan 0.000 0.443 273 S N -3.484 112.231 115.700 0.025 0.000 2.728 273 S HA 0.020 4.490 4.470 0.001 0.000 0.257 273 S C 1.401 175.976 174.600 -0.043 0.000 1.060 273 S CA 0.132 58.347 58.200 0.026 0.000 1.126 273 S CB 0.162 63.386 63.200 0.039 0.000 1.099 273 S HN 0.030 nan 8.310 nan 0.000 0.617 274 V N 1.495 121.296 119.914 -0.189 0.000 2.370 274 V HA -0.214 3.907 4.120 0.001 0.000 0.252 274 V C 1.692 177.552 176.094 -0.391 0.000 1.068 274 V CA 1.941 63.949 62.300 -0.487 0.000 1.061 274 V CB -0.815 30.457 31.823 -0.917 0.000 0.656 274 V HN 0.681 nan 8.190 nan 0.000 0.455 275 Y N 0.347 120.626 120.300 -0.034 0.000 2.632 275 Y HA 0.064 4.615 4.550 0.001 0.000 0.301 275 Y C 2.406 178.342 175.900 0.060 0.000 1.172 275 Y CA 0.795 58.957 58.100 0.103 0.000 1.328 275 Y CB -0.260 38.276 38.460 0.126 0.000 1.016 275 Y HN 0.254 nan 8.280 nan 0.000 0.529 276 R N -1.016 119.559 120.500 0.124 0.000 2.310 276 R HA 0.209 4.550 4.340 0.001 0.000 0.202 276 R C 1.461 177.794 176.300 0.054 0.000 0.933 276 R CA 0.772 56.927 56.100 0.091 0.000 1.054 276 R CB 0.240 30.583 30.300 0.070 0.000 0.985 276 R HN 0.391 nan 8.270 nan 0.000 0.489 277 G N -0.681 108.135 108.800 0.026 0.000 3.468 277 G HA2 -0.247 3.714 3.960 0.001 0.000 0.219 277 G HA3 -0.247 3.714 3.960 0.001 0.000 0.219 277 G C 0.509 175.338 174.900 -0.119 0.000 0.968 277 G CA -0.418 44.669 45.100 -0.021 0.000 0.851 277 G HN 0.215 nan 8.290 nan 0.000 0.524 278 F N 1.891 121.644 119.950 -0.329 0.000 2.069 278 F HA 0.328 4.857 4.527 0.002 0.000 0.298 278 F C 0.955 176.511 175.800 -0.407 0.000 1.113 278 F CA 0.647 58.329 58.000 -0.529 0.000 1.214 278 F CB -0.143 38.427 39.000 -0.717 0.000 0.978 278 F HN -0.020 nan 8.300 nan 0.000 0.474 279 F N 1.496 121.341 119.950 -0.175 0.000 2.557 279 F HA 0.339 4.868 4.527 0.003 0.000 0.384 279 F C 1.385 177.037 175.800 -0.248 0.000 1.057 279 F CA 0.315 58.179 58.000 -0.226 0.000 1.169 279 F CB -0.040 38.862 39.000 -0.163 0.000 1.070 279 F HN 0.318 nan 8.300 nan 0.000 0.554 280 G N 1.272 110.014 108.800 -0.097 0.000 2.194 280 G HA2 -0.339 3.621 3.960 0.001 0.000 0.236 280 G HA3 -0.339 3.621 3.960 0.001 0.000 0.236 280 G C 1.239 176.002 174.900 -0.229 0.000 0.987 280 G CA 0.087 45.110 45.100 -0.128 0.000 0.635 280 G HN 0.991 nan 8.290 nan 0.000 0.520 281 C N 0.232 119.272 119.300 -0.434 0.000 2.432 281 C HA 0.353 4.813 4.460 0.001 0.000 0.280 281 C C 1.874 176.636 174.990 -0.381 0.000 1.353 281 C CA 1.005 59.714 59.018 -0.515 0.000 1.766 281 C CB -0.938 26.167 27.740 -1.057 0.000 1.924 281 C HN 0.784 nan 8.230 nan 0.000 0.509 282 R N 0.029 120.288 120.500 -0.403 0.000 3.502 282 R HA -0.243 4.098 4.340 0.001 0.000 0.266 282 R C 0.565 176.721 176.300 -0.240 0.000 1.077 282 R CA 1.036 56.982 56.100 -0.256 0.000 0.718 282 R CB -2.760 27.463 30.300 -0.128 0.000 1.120 282 R HN 0.793 nan 8.270 nan 0.000 0.457 283 H N -1.004 117.685 119.070 -0.635 0.000 2.456 283 H HA -0.121 4.435 4.556 0.001 0.000 0.296 283 H C 1.495 176.436 175.328 -0.644 0.000 1.079 283 H CA 1.466 57.141 56.048 -0.622 0.000 1.322 283 H CB -0.029 29.338 29.762 -0.658 0.000 1.388 283 H HN 0.257 nan 8.280 nan 0.000 0.538 284 F N 0.495 120.261 119.950 -0.307 0.000 2.163 284 F HA -0.172 4.356 4.527 0.001 0.000 0.297 284 F C 2.895 178.608 175.800 -0.144 0.000 1.094 284 F CA 1.026 58.666 58.000 -0.601 0.000 1.290 284 F CB -0.667 37.506 39.000 -1.379 0.000 1.017 284 F HN 0.131 nan 8.300 nan 0.000 0.483 285 S N 0.319 116.030 115.700 0.019 0.000 2.371 285 S HA -0.153 4.318 4.470 0.001 0.000 0.224 285 S C 1.895 176.527 174.600 0.053 0.000 1.029 285 S CA 0.869 59.113 58.200 0.074 0.000 0.978 285 S CB -0.572 62.645 63.200 0.029 0.000 0.833 285 S HN 0.348 nan 8.310 nan 0.000 0.466 286 K N 0.812 121.207 120.400 -0.008 0.000 2.026 286 K HA -0.052 4.268 4.320 0.001 0.000 0.208 286 K C 2.420 179.005 176.600 -0.025 0.000 1.048 286 K CA 1.752 58.021 56.287 -0.030 0.000 0.929 286 K CB -0.748 31.716 32.500 -0.059 0.000 0.713 286 K HN 0.389 nan 8.250 nan 0.000 0.439 287 T N 1.539 116.101 114.554 0.013 0.000 2.684 287 T HA -0.126 4.225 4.350 0.001 0.000 0.267 287 T C 1.586 176.335 174.700 0.082 0.000 1.036 287 T CA 1.504 63.641 62.100 0.062 0.000 1.148 287 T CB -0.255 68.743 68.868 0.218 0.000 0.863 287 T HN 0.205 nan 8.240 nan 0.000 0.436 288 N N 0.760 119.555 118.700 0.158 0.000 2.188 288 N HA -0.060 4.681 4.740 0.001 0.000 0.184 288 N C 1.875 177.410 175.510 0.041 0.000 1.018 288 N CA 0.847 53.965 53.050 0.114 0.000 0.858 288 N CB -0.348 38.249 38.487 0.182 0.000 0.989 288 N HN 0.571 nan 8.380 nan 0.000 0.426 289 E N 0.745 120.960 120.200 0.025 0.000 2.077 289 E HA -0.117 4.233 4.350 0.001 0.000 0.193 289 E C 1.913 178.483 176.600 -0.051 0.000 0.989 289 E CA 0.720 57.115 56.400 -0.009 0.000 0.800 289 E CB 0.014 29.705 29.700 -0.015 0.000 0.746 289 E HN 0.261 nan 8.360 nan 0.000 0.452 290 L N 0.460 121.621 121.223 -0.104 0.000 2.005 290 L HA -0.195 4.146 4.340 0.001 0.000 0.207 290 L C 2.643 179.435 176.870 -0.130 0.000 1.072 290 L CA 0.834 55.539 54.840 -0.226 0.000 0.744 290 L CB -0.453 41.343 42.059 -0.438 0.000 0.895 290 L HN 0.232 nan 8.230 nan 0.000 0.433 291 L N -0.496 120.692 121.223 -0.059 0.000 1.989 291 L HA -0.297 4.044 4.340 0.001 0.000 0.211 291 L C 2.749 179.618 176.870 -0.001 0.000 1.071 291 L CA 1.609 56.444 54.840 -0.007 0.000 0.749 291 L CB -0.588 41.470 42.059 -0.000 0.000 0.890 291 L HN 0.383 nan 8.230 nan 0.000 0.431 292 Q N 0.350 120.147 119.800 -0.005 0.000 2.135 292 Q HA -0.251 4.090 4.340 0.001 0.000 0.204 292 Q C 2.203 178.204 176.000 0.002 0.000 0.981 292 Q CA 1.659 57.462 55.803 0.001 0.000 0.856 292 Q CB 0.086 28.828 28.738 0.006 0.000 0.902 292 Q HN 0.363 nan 8.270 nan 0.000 0.425 293 K N -0.070 120.325 120.400 -0.008 0.000 2.103 293 K HA -0.107 4.213 4.320 0.001 0.000 0.207 293 K C 1.908 178.516 176.600 0.015 0.000 1.048 293 K CA 1.486 57.772 56.287 -0.002 0.000 0.930 293 K CB -0.020 32.471 32.500 -0.015 0.000 0.716 293 K HN 0.263 nan 8.250 nan 0.000 0.444 294 S N -0.730 114.985 115.700 0.026 0.000 2.671 294 S HA 0.139 4.609 4.470 0.001 0.000 0.220 294 S C 1.087 175.704 174.600 0.029 0.000 0.951 294 S CA 0.225 58.451 58.200 0.043 0.000 0.932 294 S CB 0.379 63.628 63.200 0.082 0.000 0.777 294 S HN 0.425 nan 8.310 nan 0.000 0.508 295 G N 0.827 109.638 108.800 0.019 0.000 2.147 295 G HA2 -0.249 3.712 3.960 0.001 0.000 0.244 295 G HA3 -0.249 3.712 3.960 0.001 0.000 0.244 295 G C -0.149 174.760 174.900 0.014 0.000 1.005 295 G CA 0.201 45.310 45.100 0.015 0.000 0.713 295 G HN 0.600 nan 8.290 nan 0.000 0.515 296 K N -0.290 120.119 120.400 0.015 0.000 2.123 296 K HA 0.524 4.844 4.320 0.001 0.000 0.248 296 K C 0.367 176.968 176.600 0.002 0.000 0.969 296 K CA -0.895 55.399 56.287 0.012 0.000 0.882 296 K CB 1.501 34.013 32.500 0.019 0.000 1.080 296 K HN 0.118 nan 8.250 nan 0.000 0.441 297 K N 3.257 123.655 120.400 -0.004 0.000 2.379 297 K HA 0.128 4.449 4.320 0.001 0.000 0.284 297 K C -2.121 174.458 176.600 -0.036 0.000 1.044 297 K CA -1.444 54.834 56.287 -0.015 0.000 0.974 297 K CB 0.499 32.990 32.500 -0.015 0.000 0.962 297 K HN 0.288 nan 8.250 nan 0.000 0.474 298 P HA 0.075 nan 4.420 nan 0.000 0.274 298 P C -0.468 176.739 177.300 -0.155 0.000 1.256 298 P CA -0.427 62.636 63.100 -0.062 0.000 0.795 298 P CB 0.641 32.331 31.700 -0.018 0.000 1.038 299 I N 1.466 121.855 120.570 -0.303 0.000 2.342 299 I HA 0.125 4.296 4.170 0.001 0.000 0.291 299 I C 0.772 176.506 176.117 -0.638 0.000 1.010 299 I CA -0.130 60.792 61.300 -0.631 0.000 1.308 299 I CB -0.040 37.164 38.000 -1.326 0.000 1.400 299 I HN 0.310 nan 8.210 nan 0.000 0.488 300 D N 6.344 126.523 120.400 -0.369 0.000 2.483 300 D HA 0.056 4.697 4.640 0.001 0.000 0.220 300 D C 0.848 177.099 176.300 -0.082 0.000 1.173 300 D CA -0.328 53.594 54.000 -0.129 0.000 0.964 300 D CB 0.299 41.093 40.800 -0.011 0.000 1.046 300 D HN 0.403 nan 8.370 nan 0.000 0.517 301 W N 3.005 124.347 121.300 0.072 0.000 2.350 301 W HA -0.174 4.486 4.660 0.001 0.000 0.289 301 W C 2.392 179.242 176.519 0.552 0.000 1.215 301 W CA 0.719 58.130 57.345 0.110 0.000 1.236 301 W CB -0.064 29.316 29.460 -0.133 0.000 1.130 301 W HN 0.439 nan 8.180 nan 0.000 0.541 302 K N 0.857 121.627 120.400 0.616 0.000 2.504 302 K HA -0.088 4.233 4.320 0.001 0.000 0.195 302 K C 0.433 177.194 176.600 0.269 0.000 1.036 302 K CA 0.945 57.486 56.287 0.422 0.000 0.984 302 K CB -0.113 32.505 32.500 0.198 0.000 0.788 302 K HN -0.112 nan 8.250 nan 0.000 0.488 303 E N 1.939 122.320 120.200 0.301 0.000 1.802 303 E HA 0.226 4.577 4.350 0.001 0.000 0.265 303 E C -1.067 175.692 176.600 0.265 0.000 1.168 303 E CA -0.095 56.436 56.400 0.218 0.000 1.033 303 E CB -0.050 29.748 29.700 0.162 0.000 1.095 303 E HN 0.303 nan 8.360 nan 0.000 0.436 304 L N 0.000 121.344 121.223 0.201 0.000 2.949 304 L HA 0.000 4.341 4.340 0.001 0.000 0.249 304 L CA 0.000 54.945 54.840 0.176 0.000 0.813 304 L CB 0.000 42.124 42.059 0.108 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502